[2-(3,4-dimethoxyphenyl)ethyl]({3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)methylamine

• ChemBase编号: 316621
• 分子式: C23H29N3O5
• 平均质量: 427.49346
• 单一同位素质量: 427.21072104
• SMILES: n1c(onc1Cc1cc(c(cc1)OC)OC)CN(CCc1cc(c(cc1)OC)OC)C
• Canonical SMILES: COc1cc(CCN(Cc2onc(n2)Cc2ccc(c(c2)OC)OC)C)ccc1OC
• InChI: InChI=1S/C23H29N3O5/c1-26(11-10-16-6-8-18(27-2)20(12-16)29-4)15-23-24-22(25-31-23)14-17-7-9-19(28-3)21(13-17)30-5/h6-9,12-13H,10-11,14-15H2,1-5H3
• InChIKey: UMHCLODJRXUHAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(3,4-dimethoxyphenyl)ethyl]({3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)methylamine
• IUPAC传统名: [2-(3,4-dimethoxyphenyl)ethyl]({3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)methylamine
• 别名: N-{[3-(3,4-dimethoxybenzyl)-1,2,4-oxadiazol-5-yl]methyl}-2-(3,4-dimethoxyphenyl)-N-methylethanamine

理论计算性质

JChem

• LogD (pH = 7.4): 3.2288086
• Log P: 3.4259245
• 摩尔折射率: 119.1105 cm^3
• 极化性: 45.28632 Å^3
• 极化表面积: 79.08 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.7616421

Provided by Chembridge

• Log P: 2.58
• LOG S: -2.52
• 极化表面积: 79.08 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 8
• 质子供体: 0